N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 693342
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C20H20N4O2/c1-24(12-9-18(25)15-5-3-2-4-6-15)20(26)17-13-22-19(23-14-17)16-7-10-21-11-8-16/h2-8,10-11,13-14,18,25H,9,12H2,1H3
• InChIKey: PYCLUIDUKBKXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5788573
• LogD (pH = 7.4): 1.5807788
• Log P: 1.5808034
• 摩尔折射率: 110.2888 cm^3
• 极化性: 38.330864 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6